[4-[[furan-2-ylmethyl-[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
Formula:C28H22NO5F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[[furan-2-ylmethyl-[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is not a drug-like molecule.
| MolName | [4-[[furan-2-ylmethyl-[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate |
| MolecularFormula | C28H22NO5F3S |
| Smiles | O=C(/C=C/c1ccccc1)N(Cc1ccco1)Cc(cc1)ccc1OS(c1cc(C(F)(F)F)ccc1)(=O)=O |
| InChI | InChI=1S/C28H22F3NO5S/c29-28(30,31)23-8-4-10-26(18-23)38(34,35)37-24-14-11-22(12-15-24)19-32(20-25-9-5-17-36-25)27(33)16-13-21-6-2-1-3-7-21/h1-18H,19-20H2 |
| InChIK | LEOAXLRNQQKFDY-UHFFFAOYSA-N |
| TotalMolweight | 541.545 |
| Molweight | 541.545 |
| MonoisotopicMass | 541.117078 |
| CLogP | 5.4462 |
| CLogS | -5.509 |
| H Acceptors | 6 |
| TotalSurfaceArea | 392.34 |
| Relative PSA | 0.17658 |
| PolarSurfaceArea | 85.2 |
| Druglikeness | -9.1013 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.52632 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 10 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 5 |
| Symmetricatoms | 7 |
| Amides | 1 |
| StereoCon |
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1 - [4-[[furan-2-ylmethyl-[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate | 2 - [4-[[furan-2-ylmethyl-[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
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